2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide

C12H8Br3ClN2OS — CID 43319976

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H8Br3ClN2OS/c13-6-1-8(14)12(9(15)2-6)18-10(19)3-11-17-7(4-16)5-20-11/h1-2,5H,3-4H2,(H,18,19)
InChIKeyNGELUVBFURNNIF-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.35
Rot. Bonds4

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide (PubChem CID 43319976) has the molecular formula C12H8Br3ClN2OS and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide
PubChem CID43319976
Molecular FormulaC12H8Br3ClN2OS
Molecular Weight503.44 g/mol
Exact Mass499.76
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H8Br3ClN2OS/c13-6-1-8(14)12(9(15)2-6)18-10(19)3-11-17-7(4-16)5-20-11/h1-2,5H,3-4H2,(H,18,19)
InChIKeyNGELUVBFURNNIF-UHFFFAOYSA-N
XLogP5.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-fluorophenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 107629357
N-(4-bromo-2-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 43320043
N-(3-bromo-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 63334584
N-(4-bromo-3-methoxyphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 82860270
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 43244296
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-iodophenyl)acetamide
CID 43319978
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 43320053
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1,2,4-triazin-3-yl)acetamide
CID 114388829
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 16767849
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-fluoro-3-methylphenyl)acetamide
CID 62812228
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43320057

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide (CID 43319976) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide is O=C(Cc1nc(CCl)cs1)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide?
The InChIKey is NGELUVBFURNNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3ClN2OS/c13-6-1-8(14)12(9(15)2-6)18-10(19)3-11-17-7(4-16)5-20-11/h1-2,5H,3-4H2,(H,18,19).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide has a molecular weight of 503.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-tribromophenyl)acetamide is sourced from PubChem (CID 43319976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).